Mono-oxo-isononyl phthalate (oxo-MiNP) (Compound)

Go to Compound classification

ID	1492
Name	Mono-oxo-isononyl phthalate (oxo-MiNP)
Synonyms	Mono(oxo-isononyl) phthalate; Mono(oxo-isononyl) phthalates; 7-Oxo-(mono-methyl-octyl) phthalate; Mono(4-methyl-7-oxo-octyl) phthalate; 7oxo-MMeOP; 7-Oxo-MiNP; MOiNP; MONP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001492 (Mono-oxo-isononyl phthalate (oxo-MiNP)) 3D Structure for EE001492 (Mono-oxo-isononyl phthalate (oxo-MiNP)) 102401881 -OEChem-10101916473D 44 44 0 1 0 0 0 0 0999 V2000 0.4717 1.9928 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -2.6776 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 2.1670 -1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -1.7710 -2.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.4737 -1.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 0.6353 -0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3643 1.3225 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -0.3742 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 2.3049 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 1.6556 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -1.4336 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 2.9759 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -2.3549 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.9051 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 1.6809 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 0.6466 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.5872 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 0.9283 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -1.5394 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 -0.0239 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 -1.2578 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -0.9113 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.0914 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 0.5605 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 1.8439 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -0.8762 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 0.1753 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 3.0914 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 1.7662 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 2.3129 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 1.1488 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 2.2772 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -0.9685 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -2.0718 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 3.5016 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 3.7305 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 -3.4905 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -3.5513 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -2.0816 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 1.8867 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -2.5152 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 0.1953 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -2.0001 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -1.9842 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 44 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102401881 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 58 43 78 75 121 64 247 70 6 71 101 52 207 130 153 69 28 117 102 57 60 88 145 223 67 56 204 219 188 218 32 172 9 208 23 99 225 156 20 148 232 185 173 22 120 233 115 15 37 61 242 161 136 59 83 230 196 203 202 214 95 19 229 205 31 97 39 221 77 106 236 155 127 210 98 224 54 241 194 27 197 175 245 213 84 30 248 92 237 231 211 72 166 86 226 41 13 222 90 5 190 65 74 152 24 143 176 119 235 184 139 46 80 91 93 8 108 158 181 34 38 239 26 150 183 177 36 94 170 7 147 79 124 157 4 126 142 169 53 163 66 68 240 217 116 168 171 187 228 55 112 16 85 144 63 118 40 11 135 73 122 48 206 134 51 162 14 160 179 198 1 199 96 159 29 100 132 123 174 81 21 3 103 105 82 141 128 146 244 33 44 62 87 178 200 104 165 125 113 180 209 133 17 10 50 18 246 110 191 149 45 129 137 201 35 107 186 238 193 114 212 215 131 49 25 195 42 192 164 111 182 234 220 216 109 227 249 47 154 12 243 167 138 76 151 89 189 140 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 11 0.06 12 0.28 13 0.45 14 0.06 15 0.63 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.63 3 -0.57 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 22 anion 5 6 7 8 9 11 hydrophobe 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 061A875900000002 > <PUBCHEM_MMFF94_ENERGY> 51.003 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.726 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17775281638527352048 10759866 29 17969234493355750220 12156800 1 12730523141622075167 12363563 72 18334300846601161809 12553582 1 18122919878174409265 12596599 1 18270696306721259035 12633257 1 18412268363077743465 13402501 40 18342452599949609091 13726171 33 17901143864256959293 14081887 123 18341044121106622866 14178342 30 17906456528137593480 14790565 3 17688307206970856320 17093844 170 18266736883375876632 19026451 147 17621581135925321327 20397935 3 18263383497444158062 20600515 1 18336828593695028373 20603629 256 16199868337324486366 21304304 249 18265603282687883910 23559900 14 18340499863161883062 3052486 1 18261399927339745754 3298306 158 18043525024428294013 3680242 22 18335426712617361947 49207404 50 17846488206649968768 5309563 4 17038115472656521859 602551 16 18264488386840454432 9709674 26 18200873976614684213 > <PUBCHEM_SHAPE_MULTIPOLES> 423.4 8.65 3.42 1.71 2.97 0.23 -0.54 2.11 2.51 2.3 -0.13 -1.62 0.54 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.05 > <PUBCHEM_SHAPE_VOLUME> 244.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of mono-isononyl phthalate (MiNP); secondary metabolite of di-isononyl phthalate (DiNP). Structure for 4-methyl-7-oxo- is represented.
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	2-{[(4-methyl-7-oxooctyl)oxy]carbonyl}benzoic acid
Traditional IUPAC Name	2-{[(4-methyl-7-oxooctyl)oxy]carbonyl}benzoic acid
Formula	C17H22O5
InChI	InChI=1S/C17H22O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,19,20)
InChI Key	UFUNVAIKYOYYBB-UHFFFAOYSA-N
Molecular weight	306.358
Exact mass	306.146723808
SMILES	CC(CCCOC(=O)C1=CC=CC=C1C(O)=O)CCC(C)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Benzoic acids and derivatives
Direct Parent	Benzoic acid esters
Alternative Parents	Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Ketones Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives

Publications with Mono-oxo-isononyl phthalate (oxo-MiNP)

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Mono-oxo-isononyl phthalate (oxo-MiNP) in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Mono-oxo-isononyl phthalate (oxo-MiNP) with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Mono-oxo-isononyl phthalate (oxo-MiNP) with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Mono-oxo-isononyl phthalate (oxo-MiNP) exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Mono-oxo-isononyl phthalate (oxo-MiNP) exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication